REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1b9r_1_A DATA FIRST_RESID 1 DATA SEQUENCE PRVVFIDEQS GEYAVDAQDG QSLMEVATQN GVPGIVAECG GSCVCATCRI DATA SEQUENCE EIEDAWVEIV GEANPDENDL LQSTGEPMTA GTRLSCQVFI DPSMDGLIVR DATA SEQUENCE VPLPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 4.450 4.420 0.050 0.000 0.216 1 P C 0.000 177.312 177.300 0.020 0.000 1.155 1 P CA 0.000 63.125 63.100 0.041 0.000 0.800 1 P CB 0.000 31.733 31.700 0.055 0.000 0.726 2 R N -1.092 119.417 120.500 0.014 0.000 2.787 2 R HA 0.324 4.822 4.340 -0.014 -0.166 0.271 2 R C -2.141 174.122 176.300 -0.061 0.000 0.993 2 R CA -1.272 54.822 56.100 -0.011 0.000 0.993 2 R CB 2.950 33.257 30.300 0.012 0.000 1.155 2 R HN 0.090 8.476 8.270 0.032 -0.096 0.486 3 V N 0.177 120.051 119.914 -0.066 0.000 3.232 3 V HA 0.708 4.907 4.120 -0.209 -0.205 0.303 3 V C -1.741 174.334 176.094 -0.032 0.000 1.311 3 V CA -2.160 60.088 62.300 -0.085 0.000 1.061 3 V CB 5.151 36.980 31.823 0.009 0.000 1.085 3 V HN 0.935 9.005 8.190 -0.049 0.090 0.447 4 V N 2.070 121.998 119.914 0.023 0.000 2.610 4 V HA 0.141 4.396 4.120 0.101 -0.074 0.288 4 V C -1.610 174.633 176.094 0.247 0.000 1.055 4 V CA -0.568 61.790 62.300 0.097 0.000 0.902 4 V CB 2.035 33.866 31.823 0.013 0.000 1.030 4 V HN 0.800 8.885 8.190 -0.027 0.089 0.448 5 F N 6.916 126.859 119.950 -0.011 0.000 2.375 5 F HA 0.253 4.751 4.527 -0.049 0.000 0.317 5 F C -1.096 174.770 175.800 0.109 0.000 1.124 5 F CA -1.163 56.846 58.000 0.015 0.000 1.050 5 F CB 2.045 41.058 39.000 0.023 0.000 1.314 5 F HN 0.382 8.822 8.300 0.406 0.104 0.511 6 I N -3.471 117.256 120.570 0.263 0.000 3.093 6 I HA 0.298 4.783 4.170 0.406 -0.071 0.308 6 I C -1.926 174.286 176.117 0.158 0.000 1.303 6 I CA -2.026 59.427 61.300 0.254 0.000 0.975 6 I CB 4.210 42.279 38.000 0.116 0.000 1.286 6 I HN 0.059 8.345 8.210 0.127 0.000 0.459 7 D N -0.789 119.740 120.400 0.214 0.000 2.764 7 D HA 0.070 4.725 4.640 0.025 0.000 0.293 7 D C -1.292 175.091 176.300 0.138 0.000 1.287 7 D CA -0.613 53.451 54.000 0.107 0.000 0.768 7 D CB 2.601 43.379 40.800 -0.037 0.000 1.288 7 D HN -0.148 8.444 8.370 0.269 -0.061 0.426 8 E N -0.978 119.269 120.200 0.080 0.000 2.437 8 E HA 0.036 4.426 4.350 0.066 0.000 0.189 8 E C -0.301 176.347 176.600 0.080 0.000 1.054 8 E CA 0.753 57.193 56.400 0.066 0.000 0.874 8 E CB -0.499 29.221 29.700 0.033 0.000 1.011 8 E HN 0.378 8.763 8.360 0.042 0.000 0.474 9 Q N -2.705 117.176 119.800 0.134 0.000 2.431 9 Q HA 0.073 4.463 4.340 0.083 0.000 0.244 9 Q C 0.877 176.959 176.000 0.138 0.000 0.880 9 Q CA 0.853 56.734 55.803 0.131 0.000 0.954 9 Q CB 1.874 30.700 28.738 0.147 0.000 1.105 9 Q HN 0.219 8.916 8.270 0.190 -0.313 0.558 10 S N -3.117 112.711 115.700 0.213 0.000 2.589 10 S HA 0.195 4.655 4.470 -0.016 0.000 0.235 10 S C 0.336 174.942 174.600 0.011 0.000 1.051 10 S CA -0.489 57.721 58.200 0.016 0.000 0.978 10 S CB 1.479 64.460 63.200 -0.365 0.000 0.929 10 S HN -0.570 8.135 8.310 0.375 -0.170 0.523 11 G N 0.851 109.733 108.800 0.138 0.000 2.168 11 G HA2 -0.351 3.862 3.960 0.116 0.000 0.257 11 G HA3 -0.351 3.640 3.960 0.052 0.000 0.257 11 G C -1.992 172.961 174.900 0.088 0.000 0.997 11 G CA 0.651 45.810 45.100 0.098 0.000 0.708 11 G HN -0.426 7.913 8.290 0.234 0.091 0.520 12 E N -2.899 117.375 120.200 0.123 0.000 2.720 12 E HA -0.074 4.538 4.350 0.212 -0.135 0.298 12 E C -2.753 173.799 176.600 -0.081 0.000 1.150 12 E CA -0.510 55.948 56.400 0.096 0.000 0.921 12 E CB 1.497 31.191 29.700 -0.011 0.000 1.164 12 E HN -0.770 7.654 8.360 0.190 0.050 0.447 13 Y N 2.115 122.449 120.300 0.056 0.000 2.640 13 Y HA 0.154 4.694 4.550 -0.016 0.000 0.295 13 Y C -0.764 175.119 175.900 -0.029 0.000 1.023 13 Y CA -0.864 57.248 58.100 0.019 0.000 1.163 13 Y CB 1.525 40.026 38.460 0.069 0.000 1.145 13 Y HN 0.862 9.237 8.280 0.299 0.084 0.609 14 A N 1.651 124.492 122.820 0.035 0.000 2.567 14 A HA -0.228 4.112 4.320 0.033 0.000 0.240 14 A C -1.556 175.987 177.584 -0.068 0.000 1.053 14 A CA 1.525 53.560 52.037 -0.002 0.000 0.755 14 A CB -0.230 18.759 19.000 -0.019 0.000 0.978 14 A HN 0.018 8.160 8.150 -0.013 0.000 0.507 15 V N 3.722 123.580 119.914 -0.093 0.000 3.150 15 V HA 0.378 4.421 4.120 -0.127 0.000 0.312 15 V C -2.543 173.491 176.094 -0.101 0.000 1.556 15 V CA -2.203 60.003 62.300 -0.156 0.000 0.987 15 V CB 4.481 36.081 31.823 -0.370 0.000 1.030 15 V HN 0.733 8.756 8.190 -0.047 0.139 0.483 16 D N -1.620 118.715 120.400 -0.108 0.000 2.622 16 D HA 0.248 4.846 4.640 -0.043 0.016 0.255 16 D C -2.479 173.797 176.300 -0.041 0.000 1.246 16 D CA -0.586 53.381 54.000 -0.055 0.000 0.795 16 D CB 3.945 44.723 40.800 -0.037 0.000 1.369 16 D HN 0.008 8.285 8.370 -0.155 0.000 0.425 17 A N -1.891 120.926 122.820 -0.006 0.000 2.524 17 A HA 0.313 4.640 4.320 0.010 0.000 0.289 17 A C -2.542 175.060 177.584 0.030 0.000 1.248 17 A CA -1.462 50.586 52.037 0.019 0.000 0.712 17 A CB 2.567 21.595 19.000 0.047 0.000 1.312 17 A HN -0.264 7.766 8.150 -0.004 0.118 0.441 18 Q N -1.761 118.067 119.800 0.047 0.000 2.331 18 Q HA 0.216 4.653 4.340 0.043 -0.071 0.272 18 Q C -1.284 174.757 176.000 0.069 0.000 1.062 18 Q CA -2.172 53.660 55.803 0.049 0.000 0.806 18 Q CB 3.752 32.513 28.738 0.038 0.000 1.312 18 Q HN 0.106 8.411 8.270 0.058 0.000 0.431 19 D N 3.802 124.242 120.400 0.066 0.000 2.661 19 D HA -0.408 4.374 4.640 0.098 -0.084 0.244 19 D C 0.459 176.806 176.300 0.080 0.000 1.196 19 D CA 2.270 56.318 54.000 0.078 0.000 0.881 19 D CB -1.088 39.749 40.800 0.063 0.000 1.141 19 D HN 0.366 8.770 8.370 0.057 0.000 0.530 20 G N 3.339 112.214 108.800 0.126 0.000 2.260 20 G HA2 -0.371 3.637 3.960 0.080 0.000 0.179 20 G HA3 -0.371 3.618 3.960 0.049 0.000 0.179 20 G C -1.128 173.906 174.900 0.225 0.000 1.002 20 G CA -0.306 44.860 45.100 0.111 0.000 0.677 20 G HN 0.325 8.694 8.290 0.165 0.020 0.486 21 Q N 0.349 120.292 119.800 0.239 0.000 2.266 21 Q HA 0.366 4.893 4.340 0.312 0.000 0.261 21 Q C -0.809 175.322 176.000 0.220 0.000 0.985 21 Q CA -1.694 54.259 55.803 0.251 0.000 0.873 21 Q CB 3.000 31.819 28.738 0.134 0.000 1.306 21 Q HN 0.104 8.429 8.270 0.180 0.053 0.447 22 S N 1.011 116.785 115.700 0.122 0.000 2.707 22 S HA 0.134 4.509 4.470 -0.287 -0.077 0.276 22 S C 0.146 174.727 174.600 -0.032 0.000 1.179 22 S CA -1.249 56.847 58.200 -0.173 0.000 0.992 22 S CB 1.425 64.372 63.200 -0.421 0.000 1.030 22 S HN 0.408 8.835 8.310 0.195 0.000 0.554 23 L N -0.888 120.262 121.223 -0.123 0.000 2.612 23 L HA 0.169 4.640 4.340 0.218 0.000 0.230 23 L C 1.121 177.926 176.870 -0.109 0.000 1.140 23 L CA 0.526 55.299 54.840 -0.112 0.000 0.896 23 L CB -1.868 39.937 42.059 -0.424 0.000 1.065 23 L HN 0.715 8.801 8.230 -0.240 0.000 0.447 24 M N -1.308 118.277 119.600 -0.025 0.000 2.567 24 M HA 0.102 4.582 4.480 0.001 0.000 0.261 24 M C 0.738 177.105 176.300 0.110 0.000 1.180 24 M CA 2.382 57.689 55.300 0.012 0.000 1.143 24 M CB 1.772 34.335 32.600 -0.062 0.000 1.319 24 M HN 0.165 8.319 8.290 -0.059 0.100 0.490 25 E N 0.218 120.482 120.200 0.108 0.000 2.122 25 E HA -0.125 4.266 4.350 0.068 0.000 0.190 25 E C 2.346 178.996 176.600 0.083 0.000 0.977 25 E CA 2.736 59.191 56.400 0.090 0.000 0.820 25 E CB 0.010 29.762 29.700 0.087 0.000 0.770 25 E HN -0.574 7.836 8.360 0.084 0.000 0.462 26 V N -0.478 119.516 119.914 0.134 0.000 2.231 26 V HA -0.497 3.588 4.120 -0.058 0.000 0.250 26 V C 1.888 177.848 176.094 -0.223 0.000 1.058 26 V CA 3.537 65.806 62.300 -0.052 0.000 1.022 26 V CB -1.794 29.943 31.823 -0.144 0.000 0.640 26 V HN -0.574 7.753 8.190 0.228 0.000 0.445 27 A N -0.423 122.306 122.820 -0.153 0.000 1.883 27 A HA -0.479 3.553 4.320 -0.480 0.000 0.226 27 A C 1.949 179.476 177.584 -0.094 0.000 1.512 27 A CA 3.110 55.083 52.037 -0.107 0.000 0.738 27 A CB -0.983 18.186 19.000 0.280 0.000 0.848 27 A HN 0.163 8.505 8.150 0.320 0.000 0.477 28 T N -2.684 111.860 114.554 -0.017 0.000 2.760 28 T HA -0.492 3.850 4.350 -0.014 0.000 0.269 28 T C 1.985 176.664 174.700 -0.035 0.000 1.047 28 T CA 3.031 65.121 62.100 -0.017 0.000 1.139 28 T CB -0.182 68.687 68.868 0.002 0.000 0.855 28 T HN -0.197 8.060 8.240 0.029 0.000 0.471 29 Q N -0.298 119.466 119.800 -0.060 0.000 2.187 29 Q HA -0.150 4.166 4.340 -0.041 0.000 0.199 29 Q C 1.660 177.605 176.000 -0.092 0.000 0.957 29 Q CA 2.085 57.848 55.803 -0.066 0.000 0.857 29 Q CB 0.144 28.842 28.738 -0.067 0.000 0.929 29 Q HN 0.263 8.351 8.270 -0.064 0.144 0.453 30 N N -3.378 115.230 118.700 -0.153 0.000 2.383 30 N HA -0.008 4.660 4.740 -0.120 0.000 0.192 30 N C 0.604 176.096 175.510 -0.030 0.000 1.141 30 N CA -0.103 52.861 53.050 -0.144 0.000 0.851 30 N CB 0.156 38.459 38.487 -0.306 0.000 0.976 30 N HN 0.001 8.006 8.380 -0.201 0.255 0.465 31 G N -0.027 108.766 108.800 -0.013 0.000 2.184 31 G HA2 -0.416 3.557 3.960 0.022 0.000 0.264 31 G HA3 -0.416 3.574 3.960 0.050 0.000 0.264 31 G C -0.266 174.702 174.900 0.113 0.000 0.975 31 G CA 0.551 45.677 45.100 0.043 0.000 0.642 31 G HN -0.383 7.681 8.290 -0.041 0.201 0.536 32 V N 1.070 121.029 119.914 0.076 0.000 2.901 32 V HA -0.168 3.914 4.120 -0.063 0.000 0.307 32 V C -0.522 175.494 176.094 -0.130 0.000 1.084 32 V CA -1.511 60.727 62.300 -0.103 0.000 1.184 32 V CB -1.337 30.353 31.823 -0.221 0.000 0.941 32 V HN -0.442 7.666 8.190 0.005 0.085 0.493 33 P HA -0.232 4.175 4.420 -0.022 0.000 0.221 33 P C -0.114 177.142 177.300 -0.072 0.000 1.151 33 P CA 1.367 64.402 63.100 -0.109 0.000 0.843 33 P CB 0.184 31.788 31.700 -0.161 0.000 0.778 34 G N -3.326 105.423 108.800 -0.084 0.000 2.361 34 G HA2 -0.266 3.683 3.960 -0.018 0.000 0.294 34 G HA3 -0.266 3.682 3.960 -0.019 0.000 0.294 34 G C -0.309 174.571 174.900 -0.034 0.000 1.004 34 G CA 0.320 45.399 45.100 -0.035 0.000 0.870 34 G HN -0.034 8.117 8.290 -0.133 0.058 0.510 35 I N 0.181 120.721 120.570 -0.051 0.000 2.856 35 I HA -0.305 3.848 4.170 -0.028 0.000 0.312 35 I C -0.894 175.202 176.117 -0.035 0.000 1.186 35 I CA 1.244 62.520 61.300 -0.040 0.000 2.036 35 I CB -2.052 35.921 38.000 -0.046 0.000 1.589 35 I HN -0.143 7.993 8.210 -0.076 0.028 0.968 36 V N 5.999 125.898 119.914 -0.024 0.000 6.112 36 V HA 0.188 4.471 4.120 -0.024 -0.177 0.080 36 V C -1.163 174.924 176.094 -0.012 0.000 0.918 36 V CA -0.151 62.136 62.300 -0.021 0.000 1.053 36 V CB 1.729 33.537 31.823 -0.024 0.000 1.753 36 V HN 0.081 8.233 8.190 -0.019 0.027 0.618 37 A N 1.165 123.981 122.820 -0.006 0.000 2.596 37 A HA -0.352 3.970 4.320 0.003 0.000 0.300 37 A C -0.269 177.315 177.584 -0.001 0.000 1.495 37 A CA 1.362 53.398 52.037 -0.001 0.000 0.769 37 A CB -1.458 17.542 19.000 -0.000 0.000 1.047 37 A HN 0.308 8.454 8.150 -0.006 0.000 0.436 38 E N -1.801 118.398 120.200 -0.001 0.000 2.045 38 E HA -0.159 4.190 4.350 -0.002 0.000 0.195 38 E C 0.842 177.444 176.600 0.004 0.000 0.953 38 E CA 1.179 57.578 56.400 -0.001 0.000 0.859 38 E CB 0.201 29.898 29.700 -0.005 0.000 0.854 38 E HN 0.219 8.578 8.360 -0.002 -0.000 0.471 39 C N -3.289 116.015 119.300 0.006 0.000 3.019 39 C HA 0.457 4.923 4.460 0.010 0.000 0.295 39 C C 1.076 176.076 174.990 0.018 0.000 1.256 39 C CA -1.390 57.634 59.018 0.011 0.000 1.706 39 C CB 1.245 28.993 27.740 0.013 0.000 2.153 39 C HN 0.312 8.545 8.230 0.005 0.000 0.618 40 G N 1.501 110.312 108.800 0.019 0.000 2.176 40 G HA2 -0.432 3.544 3.960 0.027 0.000 0.252 40 G HA3 -0.432 3.543 3.960 0.026 0.000 0.252 40 G C 0.541 175.468 174.900 0.046 0.000 1.024 40 G CA 0.194 45.312 45.100 0.029 0.000 0.755 40 G HN -0.075 8.223 8.290 0.014 0.000 0.507 41 G N -1.650 107.179 108.800 0.049 0.000 2.175 41 G HA2 -0.371 3.636 3.960 0.080 0.000 0.244 41 G HA3 -0.371 3.656 3.960 0.113 0.000 0.244 41 G C 0.441 175.382 174.900 0.069 0.000 0.982 41 G CA -0.267 44.882 45.100 0.080 0.000 0.641 41 G HN -0.334 7.949 8.290 0.034 0.027 0.527 42 S N 0.371 116.097 115.700 0.043 0.000 2.465 42 S HA -0.157 4.332 4.470 0.032 0.000 0.241 42 S C 0.636 175.255 174.600 0.032 0.000 1.000 42 S CA 1.446 59.666 58.200 0.032 0.000 0.964 42 S CB 0.446 63.659 63.200 0.022 0.000 0.763 42 S HN -0.300 7.848 8.310 0.037 0.184 0.512 43 C N -1.959 117.362 119.300 0.035 0.000 4.614 43 C HA -0.252 4.227 4.460 0.032 0.000 0.300 43 C C -0.830 174.172 174.990 0.020 0.000 1.301 43 C CA 1.051 60.088 59.018 0.031 0.000 2.073 43 C CB -1.803 25.959 27.740 0.037 0.000 1.219 43 C HN -0.265 7.925 8.230 0.038 0.064 0.772 44 V N 1.105 121.029 119.914 0.015 0.000 3.502 44 V HA 0.218 4.344 4.120 0.010 0.000 0.288 44 V C -0.778 175.320 176.094 0.006 0.000 1.461 44 V CA 0.492 62.798 62.300 0.010 0.000 1.029 44 V CB 0.745 32.573 31.823 0.009 0.000 0.843 44 V HN 0.076 8.276 8.190 0.016 0.000 0.438 45 C N -0.334 118.969 119.300 0.006 0.000 2.771 45 C HA 0.549 5.009 4.460 0.000 0.000 0.333 45 C C -1.360 173.629 174.990 -0.002 0.000 1.267 45 C CA -2.202 56.816 59.018 0.001 0.000 1.721 45 C CB 3.275 31.014 27.740 -0.001 0.000 2.222 45 C HN -0.444 7.791 8.230 0.008 0.000 0.485 46 A N 1.074 123.891 122.820 -0.006 0.000 2.897 46 A HA 0.357 4.670 4.320 -0.012 0.000 0.230 46 A C -0.578 176.997 177.584 -0.015 0.000 0.896 46 A CA 0.172 52.203 52.037 -0.010 0.000 1.114 46 A CB 0.597 19.593 19.000 -0.008 0.000 1.230 46 A HN 0.158 8.304 8.150 -0.006 0.000 0.481 47 T N -4.388 110.156 114.554 -0.016 0.000 3.010 47 T HA 0.307 4.646 4.350 -0.019 0.000 0.257 47 T C 1.468 176.151 174.700 -0.028 0.000 1.020 47 T CA 0.028 62.117 62.100 -0.020 0.000 0.938 47 T CB 1.281 70.140 68.868 -0.016 0.000 1.049 47 T HN -0.482 7.749 8.240 -0.015 0.000 0.522 48 C N 1.780 121.061 119.300 -0.032 0.000 3.297 48 C HA 0.160 4.592 4.460 -0.046 0.000 0.533 48 C C -0.578 174.378 174.990 -0.058 0.000 1.228 48 C CA -2.576 56.415 59.018 -0.046 0.000 1.402 48 C CB -3.309 24.403 27.740 -0.047 0.000 1.728 48 C HN 0.289 8.503 8.230 -0.027 0.000 0.637 49 R N 3.036 123.506 120.500 -0.051 0.000 3.152 49 R HA -0.073 4.235 4.340 -0.053 0.000 0.209 49 R C -1.022 175.235 176.300 -0.072 0.000 1.649 49 R CA -0.270 55.798 56.100 -0.054 0.000 1.185 49 R CB -1.654 28.622 30.300 -0.040 0.000 1.258 49 R HN 0.011 8.154 8.270 -0.043 0.101 0.656 50 I N 2.642 123.155 120.570 -0.095 0.000 2.970 50 I HA -0.025 4.070 4.170 -0.125 0.000 0.310 50 I C -0.626 175.419 176.117 -0.119 0.000 1.010 50 I CA -2.403 58.820 61.300 -0.129 0.000 1.228 50 I CB 0.856 38.746 38.000 -0.183 0.000 1.433 50 I HN -0.046 8.072 8.210 -0.094 0.036 0.573 51 E N 0.243 120.361 120.200 -0.137 0.000 2.281 51 E HA 0.323 4.781 4.350 -0.086 -0.159 0.266 51 E C -1.210 175.318 176.600 -0.121 0.000 0.893 51 E CA -1.302 55.036 56.400 -0.102 0.000 0.798 51 E CB 3.330 32.989 29.700 -0.068 0.000 1.245 51 E HN 0.323 8.581 8.360 -0.171 0.000 0.410 52 I N 3.772 124.284 120.570 -0.096 0.000 2.754 52 I HA -0.193 3.883 4.170 -0.156 0.000 0.285 52 I C 0.411 176.523 176.117 -0.009 0.000 1.166 52 I CA -0.021 61.232 61.300 -0.078 0.000 1.417 52 I CB 0.067 38.058 38.000 -0.015 0.000 1.382 52 I HN -0.200 7.963 8.210 -0.077 0.000 0.588 53 E N 6.888 127.095 120.200 0.012 0.000 2.442 53 E HA -0.274 4.102 4.350 0.044 0.000 0.260 53 E C 0.051 176.742 176.600 0.151 0.000 1.148 53 E CA 0.612 57.067 56.400 0.091 0.000 0.976 53 E CB 0.653 30.433 29.700 0.134 0.000 0.967 53 E HN 0.998 9.194 8.360 -0.062 0.126 0.454 54 D N 1.119 121.587 120.400 0.114 0.000 2.346 54 D HA -0.186 4.497 4.640 0.071 0.000 0.248 54 D C -0.556 175.794 176.300 0.084 0.000 1.173 54 D CA 1.448 55.497 54.000 0.083 0.000 0.878 54 D CB -0.709 40.119 40.800 0.047 0.000 0.919 54 D HN 0.483 8.910 8.370 0.095 0.000 0.513 55 A N -2.840 120.078 122.820 0.163 0.000 2.127 55 A HA 0.065 4.351 4.320 -0.057 0.000 0.204 55 A C 0.089 177.553 177.584 -0.201 0.000 1.243 55 A CA 0.847 52.885 52.037 0.001 0.000 0.887 55 A CB 0.962 19.986 19.000 0.040 0.000 0.933 55 A HN 0.112 8.305 8.150 0.304 0.139 0.479 56 W N -3.312 117.981 121.300 -0.010 0.000 3.127 56 W HA 0.151 4.807 4.660 -0.006 0.000 0.344 56 W C 0.452 176.960 176.519 -0.019 0.000 1.151 56 W CA 0.899 58.237 57.345 -0.012 0.000 1.765 56 W CB 0.806 30.259 29.460 -0.013 0.000 1.085 56 W HN -0.662 7.838 8.180 0.534 0.000 0.596 57 V N 0.485 120.489 119.914 0.149 0.000 2.427 57 V HA -0.459 3.713 4.120 0.087 0.000 0.248 57 V C 1.488 177.609 176.094 0.044 0.000 1.051 57 V CA 4.013 66.361 62.300 0.080 0.000 1.048 57 V CB -1.159 30.692 31.823 0.047 0.000 0.666 57 V HN -0.565 7.657 8.190 0.135 0.049 0.456 58 E N -1.990 118.217 120.200 0.012 0.000 2.502 58 E HA -0.176 4.172 4.350 -0.003 0.000 0.194 58 E C 0.312 176.900 176.600 -0.021 0.000 1.062 58 E CA 2.290 58.681 56.400 -0.015 0.000 0.867 58 E CB -0.530 29.145 29.700 -0.043 0.000 0.888 58 E HN 0.272 8.623 8.360 0.003 0.011 0.510 59 I N -1.466 119.106 120.570 0.003 0.000 3.172 59 I HA -0.180 3.978 4.170 -0.020 0.000 0.278 59 I C 0.540 176.720 176.117 0.105 0.000 1.174 59 I CA 2.120 63.434 61.300 0.023 0.000 1.445 59 I CB 1.074 39.069 38.000 -0.009 0.000 1.175 59 I HN -0.797 7.270 8.210 0.040 0.167 0.447 60 V N -2.385 117.608 119.914 0.131 0.000 2.500 60 V HA 0.049 4.241 4.120 0.119 0.000 0.243 60 V C 0.831 176.961 176.094 0.060 0.000 1.039 60 V CA -0.039 62.325 62.300 0.108 0.000 1.053 60 V CB 1.146 33.030 31.823 0.102 0.000 0.695 60 V HN 0.359 8.418 8.190 0.140 0.215 0.463 61 G N -0.211 108.616 108.800 0.046 0.000 2.828 61 G HA2 -0.416 3.600 3.960 0.022 0.000 0.262 61 G HA3 -0.416 3.563 3.960 0.031 0.000 0.262 61 G C -0.547 174.364 174.900 0.018 0.000 1.033 61 G CA -0.340 44.777 45.100 0.029 0.000 1.248 61 G HN -0.060 8.135 8.290 0.052 0.126 0.551 62 E N 1.882 122.088 120.200 0.010 0.000 2.504 62 E HA -0.238 4.105 4.350 -0.011 0.000 0.266 62 E C -0.380 176.221 176.600 0.001 0.000 1.239 62 E CA 0.609 57.008 56.400 -0.002 0.000 1.064 62 E CB 0.666 30.363 29.700 -0.004 0.000 0.996 62 E HN -0.220 8.148 8.360 0.013 0.000 0.479 63 A N 0.572 123.389 122.820 -0.005 0.000 2.445 63 A HA -0.119 4.207 4.320 0.009 0.000 0.242 63 A C 0.083 177.670 177.584 0.005 0.000 1.075 63 A CA 0.228 52.266 52.037 0.002 0.000 0.777 63 A CB 0.630 19.628 19.000 -0.003 0.000 1.013 63 A HN 0.212 8.354 8.150 -0.014 0.000 0.493 64 N N 0.540 119.246 118.700 0.010 0.000 2.178 64 N HA -0.157 4.589 4.740 0.009 0.000 0.217 64 N C -0.520 174.993 175.510 0.006 0.000 1.342 64 N CA -1.641 51.415 53.050 0.009 0.000 0.884 64 N CB -1.494 37.001 38.487 0.013 0.000 1.105 64 N HN -0.050 8.339 8.380 0.015 0.000 0.444 65 P HA 0.070 4.491 4.420 0.002 0.000 0.244 65 P C -1.592 175.710 177.300 0.003 0.000 1.211 65 P CA 1.079 64.180 63.100 0.003 0.000 0.760 65 P CB 0.029 31.731 31.700 0.003 0.000 0.961 66 D N -2.108 118.295 120.400 0.005 0.000 2.290 66 D HA -0.078 4.565 4.640 0.004 0.000 0.224 66 D C 1.244 177.546 176.300 0.005 0.000 0.967 66 D CA 2.755 56.758 54.000 0.006 0.000 0.893 66 D CB -0.346 40.459 40.800 0.008 0.000 1.037 66 D HN 0.071 8.329 8.370 0.007 0.115 0.477 67 E N -1.580 118.623 120.200 0.005 0.000 2.285 67 E HA -0.130 4.222 4.350 0.004 0.000 0.194 67 E C 2.179 178.777 176.600 -0.002 0.000 0.997 67 E CA 1.346 57.748 56.400 0.003 0.000 0.845 67 E CB -0.446 29.257 29.700 0.005 0.000 0.782 67 E HN -0.494 8.028 8.360 0.007 -0.158 0.491 68 N N -0.486 118.213 118.700 -0.002 0.000 2.415 68 N HA -0.205 4.531 4.740 -0.008 0.000 0.176 68 N C 0.956 176.463 175.510 -0.004 0.000 1.042 68 N CA 2.653 55.700 53.050 -0.005 0.000 0.902 68 N CB 0.400 38.884 38.487 -0.004 0.000 0.986 68 N HN -0.509 7.834 8.380 0.000 0.037 0.447 69 D N 0.676 121.075 120.400 -0.002 0.000 2.110 69 D HA -0.214 4.425 4.640 -0.002 0.000 0.202 69 D C 1.913 178.212 176.300 -0.002 0.000 0.975 69 D CA 2.972 56.971 54.000 -0.001 0.000 0.839 69 D CB 0.065 40.865 40.800 -0.000 0.000 0.996 69 D HN -0.209 8.029 8.370 -0.000 0.131 0.464 70 L N -2.232 118.990 121.223 -0.001 0.000 2.081 70 L HA -0.193 4.146 4.340 -0.001 0.000 0.212 70 L C 1.461 178.329 176.870 -0.003 0.000 1.080 70 L CA 3.269 58.108 54.840 -0.001 0.000 0.754 70 L CB -0.486 41.573 42.059 -0.000 0.000 0.893 70 L HN -0.709 7.521 8.230 -0.000 0.000 0.433 71 L N -4.046 117.174 121.223 -0.005 0.000 2.179 71 L HA -0.198 4.138 4.340 -0.007 0.000 0.208 71 L C 2.602 179.467 176.870 -0.007 0.000 1.096 71 L CA 2.131 56.967 54.840 -0.007 0.000 0.779 71 L CB -0.700 41.353 42.059 -0.010 0.000 0.922 71 L HN -0.658 7.553 8.230 -0.005 0.017 0.443 72 Q N -1.719 118.077 119.800 -0.006 0.000 2.378 72 Q HA -0.247 4.089 4.340 -0.006 0.000 0.205 72 Q C 1.728 177.726 176.000 -0.004 0.000 0.954 72 Q CA 2.111 57.910 55.803 -0.005 0.000 0.901 72 Q CB -0.303 28.432 28.738 -0.005 0.000 0.981 72 Q HN -0.776 7.378 8.270 -0.005 0.113 0.483 73 S N -2.000 113.698 115.700 -0.003 0.000 2.402 73 S HA -0.324 4.145 4.470 -0.002 0.000 0.233 73 S C 1.547 176.146 174.600 -0.003 0.000 1.030 73 S CA 2.622 60.820 58.200 -0.003 0.000 1.003 73 S CB -0.011 63.188 63.200 -0.002 0.000 0.813 73 S HN -0.145 8.005 8.310 -0.004 0.158 0.477 74 T N -2.470 112.082 114.554 -0.004 0.000 2.652 74 T HA -0.202 4.145 4.350 -0.003 0.000 0.267 74 T C 1.347 176.045 174.700 -0.004 0.000 1.039 74 T CA 1.586 63.683 62.100 -0.004 0.000 1.153 74 T CB 0.609 69.474 68.868 -0.005 0.000 0.863 74 T HN -0.725 7.493 8.240 -0.004 0.020 0.428 75 G N 1.036 109.833 108.800 -0.004 0.000 2.145 75 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.145 75 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.145 75 G C -0.992 173.906 174.900 -0.004 0.000 1.017 75 G CA -0.620 44.478 45.100 -0.004 0.000 0.682 75 G HN -0.320 7.967 8.290 -0.005 0.000 0.504 76 E N 1.298 121.494 120.200 -0.005 0.000 2.277 76 E HA 0.366 4.713 4.350 -0.005 0.000 0.274 76 E C -1.760 174.836 176.600 -0.006 0.000 1.022 76 E CA -2.910 53.486 56.400 -0.006 0.000 0.853 76 E CB 0.523 30.218 29.700 -0.007 0.000 1.086 76 E HN -0.616 7.740 8.360 -0.006 0.000 0.397 77 P HA -0.075 4.341 4.420 -0.005 0.000 0.272 77 P C -0.942 176.354 177.300 -0.008 0.000 1.223 77 P CA 0.217 63.313 63.100 -0.006 0.000 0.784 77 P CB 0.620 32.317 31.700 -0.005 0.000 0.923 78 M N -0.125 119.471 119.600 -0.008 0.000 2.520 78 M HA 0.147 4.620 4.480 -0.011 0.000 0.283 78 M C -0.511 175.784 176.300 -0.008 0.000 1.237 78 M CA -0.264 55.030 55.300 -0.010 0.000 0.885 78 M CB 3.567 36.160 32.600 -0.011 0.000 1.727 78 M HN 0.009 8.295 8.290 -0.006 0.000 0.468 79 T N -0.970 113.579 114.554 -0.009 0.000 2.876 79 T HA 0.378 4.726 4.350 -0.004 0.000 0.277 79 T C -1.269 173.428 174.700 -0.005 0.000 0.997 79 T CA -1.869 60.227 62.100 -0.006 0.000 0.966 79 T CB 2.281 71.146 68.868 -0.005 0.000 1.312 79 T HN 0.257 8.490 8.240 -0.012 0.000 0.598 80 A N -0.676 122.143 122.820 -0.001 0.000 2.350 80 A HA 0.006 4.326 4.320 -0.000 0.000 0.293 80 A C -0.568 177.019 177.584 0.004 0.000 1.231 80 A CA 0.240 52.278 52.037 0.002 0.000 0.883 80 A CB -0.021 18.982 19.000 0.005 0.000 1.133 80 A HN 0.406 8.556 8.150 0.001 0.000 0.533 81 G N 1.951 110.751 108.800 -0.000 0.000 2.205 81 G HA2 -0.211 3.752 3.960 0.005 0.000 0.180 81 G HA3 -0.211 3.752 3.960 0.006 0.000 0.180 81 G C -0.582 174.304 174.900 -0.022 0.000 1.004 81 G CA -0.270 44.828 45.100 -0.002 0.000 0.670 81 G HN 0.025 8.653 8.290 -0.003 -0.339 0.496 82 T N 4.907 119.446 114.554 -0.024 0.000 2.743 82 T HA 0.231 4.722 4.350 -0.046 -0.169 0.290 82 T C -0.654 174.025 174.700 -0.036 0.000 0.908 82 T CA 1.018 63.098 62.100 -0.034 0.000 1.092 82 T CB -0.591 68.261 68.868 -0.027 0.000 0.882 82 T HN -0.725 7.517 8.240 -0.016 -0.011 0.531 83 R N 3.484 123.953 120.500 -0.051 0.000 2.663 83 R HA 0.178 4.494 4.340 -0.040 0.000 0.267 83 R C -1.687 174.569 176.300 -0.073 0.000 1.038 83 R CA -1.201 54.868 56.100 -0.051 0.000 0.886 83 R CB 1.964 32.238 30.300 -0.043 0.000 1.249 83 R HN -0.425 7.805 8.270 -0.065 0.000 0.463 84 L N 1.869 123.054 121.223 -0.064 0.000 2.838 84 L HA -0.109 4.347 4.340 -0.076 -0.161 0.287 84 L C 1.803 178.597 176.870 -0.127 0.000 1.124 84 L CA 0.848 55.642 54.840 -0.078 0.000 1.091 84 L CB -1.196 40.833 42.059 -0.049 0.000 1.448 84 L HN 0.468 8.670 8.230 -0.047 0.000 0.455 85 S N 6.757 122.365 115.700 -0.155 0.000 2.365 85 S HA -0.336 3.996 4.470 -0.231 0.000 0.225 85 S C 1.741 176.171 174.600 -0.282 0.000 1.039 85 S CA 3.442 61.510 58.200 -0.221 0.000 1.033 85 S CB -0.262 62.798 63.200 -0.234 0.000 0.887 85 S HN 0.164 8.393 8.310 -0.136 0.000 0.447 86 C N -1.662 117.520 119.300 -0.196 0.000 2.403 86 C HA -0.104 4.253 4.460 -0.171 0.000 0.282 86 C C 1.224 176.064 174.990 -0.251 0.000 1.297 86 C CA 0.570 59.487 59.018 -0.168 0.000 1.785 86 C CB -1.823 25.884 27.740 -0.056 0.000 1.963 86 C HN 0.498 8.641 8.230 -0.145 0.000 0.507 87 Q N 0.019 119.674 119.800 -0.241 0.000 2.360 87 Q HA -0.029 4.387 4.340 0.127 0.000 0.202 87 Q C -0.330 175.386 176.000 -0.473 0.000 0.915 87 Q CA 0.292 56.014 55.803 -0.136 0.000 0.943 87 Q CB 0.670 29.411 28.738 0.005 0.000 1.064 87 Q HN -0.326 7.654 8.270 -0.193 0.175 0.511 88 V N 0.057 119.447 119.914 -0.874 0.000 2.973 88 V HA -0.018 3.886 4.120 -0.360 0.000 0.314 88 V C -1.173 174.021 176.094 -1.500 0.000 1.066 88 V CA -0.605 61.231 62.300 -0.773 0.000 1.021 88 V CB 1.307 32.912 31.823 -0.364 0.000 1.076 88 V HN -0.279 7.261 8.190 -0.719 0.218 0.462 89 F N -0.267 119.693 119.950 0.017 0.000 2.628 89 F HA 0.122 4.765 4.527 0.023 -0.102 0.309 89 F C -0.730 175.090 175.800 0.032 0.000 1.108 89 F CA -1.410 56.604 58.000 0.023 0.000 0.971 89 F CB 4.354 43.365 39.000 0.020 0.000 1.279 89 F HN -0.078 8.210 8.300 -0.020 0.000 0.441 90 I N 1.402 122.089 120.570 0.194 0.000 2.872 90 I HA -0.192 4.043 4.170 0.108 0.000 0.291 90 I C -0.927 175.270 176.117 0.133 0.000 1.216 90 I CA 1.269 62.649 61.300 0.132 0.000 1.424 90 I CB 0.105 38.168 38.000 0.105 0.000 1.351 90 I HN 0.806 9.067 8.210 0.207 0.073 0.592 91 D N 3.508 123.976 120.400 0.113 0.000 2.648 91 D HA 0.225 4.965 4.640 0.084 -0.050 0.244 91 D C -2.427 173.930 176.300 0.095 0.000 1.244 91 D CA -1.422 52.635 54.000 0.096 0.000 0.772 91 D CB 0.004 40.861 40.800 0.095 0.000 1.379 91 D HN 0.000 8.440 8.370 0.117 0.000 0.428 92 P HA -0.021 4.717 4.420 0.083 -0.268 0.278 92 P C -1.537 175.812 177.300 0.082 0.000 1.366 92 P CA 1.386 64.531 63.100 0.075 0.000 0.750 92 P CB -1.103 30.630 31.700 0.054 0.000 1.271 93 S N -3.127 112.632 115.700 0.099 0.000 2.575 93 S HA 0.099 4.610 4.470 0.069 0.000 0.230 93 S C 0.133 174.829 174.600 0.160 0.000 1.062 93 S CA 0.995 59.252 58.200 0.096 0.000 0.913 93 S CB 1.579 64.826 63.200 0.079 0.000 0.837 93 S HN 0.091 8.240 8.310 0.106 0.225 0.487 94 M N 1.488 121.221 119.600 0.221 0.000 3.101 94 M HA 0.175 5.009 4.480 0.590 0.000 0.307 94 M C -2.599 173.901 176.300 0.335 0.000 1.315 94 M CA -0.418 55.110 55.300 0.380 0.000 0.734 94 M CB 2.202 34.961 32.600 0.264 0.000 1.392 94 M HN -0.158 8.206 8.290 0.171 0.028 0.496 95 D N 0.117 120.734 120.400 0.362 0.000 2.225 95 D HA 0.021 4.739 4.640 0.130 0.000 0.248 95 D C 0.894 177.366 176.300 0.287 0.000 1.096 95 D CA -0.518 53.619 54.000 0.229 0.000 0.863 95 D CB 0.079 40.980 40.800 0.168 0.000 1.156 95 D HN -0.377 8.212 8.370 0.365 0.000 0.450 96 G N 1.772 110.595 108.800 0.037 0.000 2.171 96 G HA2 -0.464 3.406 3.960 -0.058 0.000 0.238 96 G HA3 -0.464 3.614 3.960 0.196 0.000 0.238 96 G C -0.323 174.148 174.900 -0.716 0.000 1.039 96 G CA 0.222 45.296 45.100 -0.043 0.000 0.759 96 G HN 0.440 8.745 8.290 -0.007 -0.019 0.501 97 L N -1.554 119.065 121.223 -1.007 0.000 2.482 97 L HA -0.073 1.980 4.340 -3.812 0.000 0.273 97 L C -1.396 174.806 176.870 -1.113 0.000 1.228 97 L CA 0.791 54.609 54.840 -1.703 0.000 0.827 97 L CB 1.086 42.717 42.059 -0.713 0.000 1.099 97 L HN -0.570 7.366 8.230 -0.490 0.000 0.494 98 I N 1.129 120.958 120.570 -1.235 0.000 2.439 98 I HA 0.457 4.624 4.170 -0.300 -0.176 0.285 98 I C -0.345 175.579 176.117 -0.321 0.000 1.021 98 I CA -2.178 58.822 61.300 -0.500 0.000 1.091 98 I CB 1.411 39.262 38.000 -0.249 0.000 1.242 98 I HN -0.094 6.982 8.210 -1.890 0.000 0.439 99 V N 7.828 127.593 119.914 -0.247 0.000 3.463 99 V HA 0.609 4.547 4.120 -0.304 0.000 0.302 99 V C -0.582 175.399 176.094 -0.188 0.000 1.097 99 V CA -2.367 59.731 62.300 -0.336 0.000 1.003 99 V CB 1.311 32.650 31.823 -0.807 0.000 1.229 99 V HN 1.055 9.008 8.190 -0.133 0.157 0.444 100 R N -1.962 118.413 120.500 -0.207 0.000 2.687 100 R HA 0.268 4.573 4.340 -0.058 0.000 0.265 100 R C -2.672 173.555 176.300 -0.122 0.000 1.048 100 R CA -0.523 55.514 56.100 -0.106 0.000 0.884 100 R CB 4.455 34.722 30.300 -0.054 0.000 1.258 100 R HN 0.059 8.154 8.270 -0.291 0.000 0.469 101 V N 2.442 122.310 119.914 -0.076 0.000 2.495 101 V HA 0.317 4.377 4.120 -0.100 0.000 0.298 101 V C -1.395 174.672 176.094 -0.044 0.000 1.031 101 V CA -3.506 58.748 62.300 -0.076 0.000 0.871 101 V CB 0.580 32.356 31.823 -0.078 0.000 0.988 101 V HN 0.239 8.406 8.190 -0.040 0.000 0.432 102 P HA 0.130 4.537 4.420 -0.022 0.000 0.286 102 P C -1.138 176.150 177.300 -0.020 0.000 1.293 102 P CA -0.584 62.499 63.100 -0.029 0.000 0.770 102 P CB 0.795 32.476 31.700 -0.032 0.000 1.206 103 L N -3.409 117.806 121.223 -0.013 0.000 2.482 103 L HA 0.437 4.774 4.340 -0.005 0.000 0.242 103 L C -1.233 175.631 176.870 -0.011 0.000 1.210 103 L CA -1.886 52.949 54.840 -0.008 0.000 0.819 103 L CB -1.024 41.032 42.059 -0.005 0.000 1.203 103 L HN -0.122 8.101 8.230 -0.013 0.000 0.495 104 P HA -0.089 4.326 4.420 -0.009 0.000 0.250 104 P C -1.706 175.588 177.300 -0.009 0.000 1.198 104 P CA 0.587 63.683 63.100 -0.008 0.000 1.118 104 P CB -1.672 30.026 31.700 -0.004 0.000 1.208 105 A N 0.000 122.813 122.820 -0.012 0.000 2.254 105 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 105 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 105 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 105 A HN 0.000 8.141 8.150 -0.015 0.000 0.486